| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -186.547331 |
| Energy at 298.15K | |
| HF Energy | -186.470101 |
| Nuclear repulsion energy | 114.845540 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3769 | 3769 | 0.47 | |||
| 2 | A | 3574 | 3574 | 9.11 | |||
| 3 | A | 3488 | 3488 | 0.03 | |||
| 4 | A | 1898 | 1898 | 1.25 | |||
| 5 | A | 1838 | 1838 | 13.36 | |||
| 6 | A | 1433 | 1433 | 1.84 | |||
| 7 | A | 1393 | 1393 | 0.37 | |||
| 8 | A | 1119 | 1119 | 5.62 | |||
| 9 | A | 1044 | 1044 | 38.31 | |||
| 10 | A | 940 | 940 | 43.86 | |||
| 11 | A | 552 | 552 | 0.05 | |||
| 12 | A | 320 | 320 | 1.14 | |||
| 13 | A | 272 | 272 | 7.08 | |||
| 14 | B | 3769 | 3769 | 9.77 | |||
| 15 | B | 3571 | 3571 | 1.22 | |||
| 16 | B | 3479 | 3479 | 24.17 | |||
| 17 | B | 1850 | 1850 | 7.58 | |||
| 18 | B | 1510 | 1510 | 11.60 | |||
| 19 | B | 1280 | 1280 | 11.41 | |||
| 20 | B | 1215 | 1215 | 1.97 | |||
| 21 | B | 887 | 887 | 394.14 | |||
| 22 | B | 811 | 811 | 14.70 | |||
| 23 | B | 358 | 358 | 62.50 | |||
| 24 | B | 277 | 277 | 39.99 |
| A | B | C |
|---|---|---|
| 1.35577 | 0.12727 | 0.11831 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.325 | 0.591 | 0.020 |
| C2 | -0.325 | -0.591 | 0.020 |
| N3 | -0.325 | 1.897 | -0.126 |
| N4 | 0.325 | -1.897 | -0.126 |
| H5 | 1.423 | 0.635 | 0.009 |
| H6 | -1.423 | -0.635 | 0.009 |
| H7 | -1.337 | 1.778 | 0.147 |
| H8 | 1.337 | -1.778 | 0.147 |
| H9 | 0.077 | 2.538 | 0.609 |
| H10 | -0.077 | -2.538 | 0.609 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3493 | 1.4658 | 2.4918 | 1.0986 | 2.1353 | 2.0463 | 2.5793 | 2.0494 | 3.2095 | C2 | 1.3493 | 2.4918 | 1.4658 | 2.1353 | 1.0986 | 2.5793 | 2.0463 | 3.2095 | 2.0494 | N3 | 1.4658 | 2.4918 | 3.8484 | 2.1601 | 2.7625 | 1.0541 | 4.0423 | 1.0551 | 4.5020 | N4 | 2.4918 | 1.4658 | 3.8484 | 2.7625 | 2.1601 | 4.0423 | 1.0541 | 4.5020 | 1.0551 | H5 | 1.0986 | 2.1353 | 2.1601 | 2.7625 | 3.1163 | 2.9901 | 2.4187 | 2.4070 | 3.5604 | H6 | 2.1353 | 1.0986 | 2.7625 | 2.1601 | 3.1163 | 2.4187 | 2.9901 | 3.5604 | 2.4070 | H7 | 2.0463 | 2.5793 | 1.0541 | 4.0423 | 2.9901 | 2.4187 | 4.4491 | 1.6697 | 4.5202 | H8 | 2.5793 | 2.0463 | 4.0423 | 1.0541 | 2.4187 | 2.9901 | 4.4491 | 4.5202 | 1.6697 | H9 | 2.0494 | 3.2095 | 1.0551 | 4.5020 | 2.4070 | 3.5604 | 1.6697 | 4.5202 | 5.0786 | H10 | 3.2095 | 2.0494 | 4.5020 | 1.0551 | 3.5604 | 2.4070 | 4.5202 | 1.6697 | 5.0786 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.488 | C1 | C2 | H6 | 121.115 | |
| C1 | N3 | H7 | 107.470 | C1 | N3 | H9 | 107.658 | |
| C2 | C1 | N3 | 124.488 | C2 | C1 | H5 | 121.115 | |
| C2 | N4 | H8 | 107.470 | C2 | N4 | H10 | 107.658 | |
| N3 | C1 | H5 | 114.013 | N4 | C2 | H6 | 114.013 | |
| H7 | N3 | H9 | 104.684 | H8 | N4 | H10 | 104.684 |